2-(2,4-difluorophenoxy)-N-[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]acetamide

• ChemBase编号: 706121
• 分子式: C15H17F2N3O2
• 平均质量: 309.3111864
• 单一同位素质量: 309.12888324
• SMILES: n1[nH]c(cc1C)CC(NC(=O)COc1c(cc(cc1)F)F)C
• Canonical SMILES: O=C(NC(Cc1[nH]nc(c1)C)C)COc1ccc(cc1F)F
• InChI: InChI=1S/C15H17F2N3O2/c1-9(5-12-6-10(2)19-20-12)18-15(21)8-22-14-4-3-11(16)7-13(14)17/h3-4,6-7,9H,5,8H2,1-2H3,(H,18,21)(H,19,20)
• InChIKey: AKHMKXYKPMLSGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,4-difluorophenoxy)-N-[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]acetamide
• IUPAC传统名: 2-(2,4-difluorophenoxy)-N-[1-(5-methyl-2H-pyrazol-3-yl)propan-2-yl]acetamide
• 别名: 2-(2,4-difluorophenoxy)-N-[1-methyl-2-(3-methyl-1H-pyrazol-5-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.3590975
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.5509332
• LogD (pH = 7.4): 1.5522412
• Log P: 1.5522584
• 摩尔折射率: 77.8107 cm^3
• 极化性: 29.038086 Å^3
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.26
• LOG S: -3.39
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 6